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- ChemComp-ELZ: 10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: ELZ
NameName: 10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide

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Chemical information

Composition
Formula: C25H27N5O6 / Number of atoms: 63 / Formula weight: 493.512 / Formal charge: 0
Others

6g4y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ELZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G4Y
History
Create componentMar 29, 2018
Initial releaseJul 4, 2018
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN1CC[C](O)(C#Cc2ccc3OCCn4c(nc(C(N)=O)c4C(=O)NC5CCOCC5)c3c2)C1=O
OpenEye OEToolkits 2.0.6CN1CCC(C1=O)(C#Cc2ccc3c(c2)-c4nc(c(n4CCO3)C(=O)NC5CCOCC5)C(=O)N)O

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SMILES CANONICAL

CACTVS 3.385CN1CC[C@@](O)(C#Cc2ccc3OCCn4c(nc(C(N)=O)c4C(=O)NC5CCOCC5)c3c2)C1=O
OpenEye OEToolkits 2.0.6CN1CC[C@](C1=O)(C#Cc2ccc3c(c2)-c4nc(c(n4CCO3)C(=O)NC5CCOCC5)C(=O)N)O

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InChI

InChI 1.03InChI=1S/C25H27N5O6/c1-29-9-8-25(34,24(29)33)7-4-15-2-3-18-17(14-15)22-28-19(21(26)31)20(30(22)10-13-36-18)23(32)27-16-5-11-35-12-6-16/h2-3,14,16,34H,5-6,8-13H2,1H3,(H2,26,31)(H,27,32)/t25-/m0/s1

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InChIKey

InChI 1.03ZGTZKIXFBFZCBL-VWLOTQADSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.610-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide

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PDB entries

Showing all 1 items

PDB-6g4y:
Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 1a

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